REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3a81_1_A DATA FIRST_RESID 19 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.103 176.117 -0.023 0.000 1.063 19 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 19 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 20 V N 3.971 123.885 119.914 0.000 0.000 2.427 20 V HA 0.708 4.880 4.120 0.086 0.000 0.286 20 V C 1.110 177.207 176.094 0.006 0.000 1.034 20 V CA 0.486 62.784 62.300 -0.004 0.000 0.893 20 V CB 1.310 33.136 31.823 0.004 0.000 0.982 20 V HN 1.152 nan 8.190 nan 0.000 0.452 21 G N 3.481 112.279 108.800 -0.003 0.000 2.147 21 G HA2 -0.141 3.870 3.960 0.086 0.000 0.244 21 G HA3 -0.141 3.870 3.960 0.086 0.000 0.244 21 G C 0.456 175.370 174.900 0.023 0.000 1.005 21 G CA 0.273 45.372 45.100 -0.003 0.000 0.713 21 G HN 1.290 nan 8.290 nan 0.000 0.515 22 G N -0.675 108.142 108.800 0.028 0.000 2.782 22 G HA2 0.888 4.900 3.960 0.086 0.000 0.201 22 G HA3 0.888 4.900 3.960 0.086 0.000 0.201 22 G C -0.342 174.636 174.900 0.130 0.000 1.374 22 G CA -0.384 44.754 45.100 0.063 0.000 1.039 22 G HN 1.390 nan 8.290 nan 0.000 0.576 23 Y N -3.215 117.065 120.300 -0.034 0.000 2.597 23 Y HA 0.653 5.256 4.550 0.089 0.000 0.340 23 Y C -0.281 175.591 175.900 -0.046 0.000 1.097 23 Y CA -1.300 56.779 58.100 -0.035 0.000 1.037 23 Y CB 0.709 39.152 38.460 -0.029 0.000 1.305 23 Y HN 0.409 nan 8.280 nan 0.000 0.463 24 T N 1.864 116.448 114.554 0.050 0.000 2.784 24 T HA 0.047 4.449 4.350 0.086 0.000 0.291 24 T C 0.844 175.530 174.700 -0.023 0.000 0.942 24 T CA -0.126 61.954 62.100 -0.034 0.000 1.161 24 T CB 0.204 69.088 68.868 0.025 0.000 0.885 24 T HN 0.914 nan 8.240 nan 0.000 0.534 25 c N 2.819 121.305 118.600 -0.191 0.000 2.413 25 c HA 0.300 4.921 4.570 0.086 0.000 0.276 25 c C 1.705 175.797 174.090 0.005 0.000 1.248 25 c CA 0.519 56.760 56.329 -0.146 0.000 1.742 25 c CB -1.638 40.730 42.510 -0.237 0.000 2.017 25 c HN 1.248 nan 8.230 nan 0.000 0.481 26 G N -0.662 108.130 108.800 -0.014 0.000 2.906 26 G HA2 0.399 4.411 3.960 0.086 0.000 0.686 26 G HA3 0.399 4.411 3.960 0.086 0.000 0.686 26 G C -0.448 174.445 174.900 -0.010 0.000 1.170 26 G CA -0.480 44.625 45.100 0.008 0.000 0.775 26 G HN 1.072 nan 8.290 nan 0.000 0.630 27 A N 1.669 124.494 122.820 0.008 0.000 2.561 27 A HA 0.503 4.875 4.320 0.086 0.000 0.251 27 A C 1.397 178.983 177.584 0.004 0.000 1.062 27 A CA 1.297 53.344 52.037 0.016 0.000 0.761 27 A CB -0.588 18.429 19.000 0.029 0.000 0.986 27 A HN 2.213 nan 8.150 nan 0.000 0.510 28 N N 0.312 119.011 118.700 -0.001 0.000 2.741 28 N HA -0.236 4.555 4.740 0.086 0.000 0.251 28 N C 0.782 176.269 175.510 -0.039 0.000 1.112 28 N CA 1.291 54.332 53.050 -0.015 0.000 0.750 28 N CB -1.679 36.811 38.487 0.006 0.000 1.119 28 N HN 0.969 nan 8.380 nan 0.000 0.561 29 T N -4.105 110.416 114.554 -0.054 0.000 3.088 29 T HA 0.172 4.574 4.350 0.086 0.000 0.259 29 T C 0.598 175.235 174.700 -0.104 0.000 1.122 29 T CA 0.527 62.598 62.100 -0.049 0.000 1.095 29 T CB 0.385 69.241 68.868 -0.020 0.000 0.930 29 T HN 0.069 nan 8.240 nan 0.000 0.508 30 V N 3.529 123.318 119.914 -0.208 0.000 2.271 30 V HA 0.303 4.475 4.120 0.086 0.000 0.259 30 V C -1.679 174.090 176.094 -0.542 0.000 1.030 30 V CA -1.622 60.403 62.300 -0.459 0.000 0.957 30 V CB 1.066 32.590 31.823 -0.497 0.000 1.186 30 V HN 0.196 nan 8.190 nan 0.000 0.471 31 P HA -0.110 nan 4.420 nan 0.000 0.230 31 P C 0.991 178.251 177.300 -0.065 0.000 1.158 31 P CA 0.995 64.020 63.100 -0.124 0.000 0.769 31 P CB 0.064 31.765 31.700 0.001 0.000 0.807 32 Y N -1.264 119.062 120.300 0.043 0.000 2.482 32 Y HA 0.361 4.962 4.550 0.086 0.000 0.270 32 Y C 1.156 177.096 175.900 0.066 0.000 1.152 32 Y CA -1.043 57.088 58.100 0.053 0.000 1.292 32 Y CB -1.317 37.170 38.460 0.045 0.000 1.070 32 Y HN -0.153 nan 8.280 nan 0.000 0.528 33 Q N 2.861 122.533 119.800 -0.213 0.000 2.286 33 Q HA 0.381 4.772 4.340 0.086 0.000 0.267 33 Q C -0.428 175.660 176.000 0.148 0.000 1.028 33 Q CA -0.424 55.359 55.803 -0.033 0.000 0.901 33 Q CB 1.111 29.719 28.738 -0.217 0.000 1.183 33 Q HN 0.365 nan 8.270 nan 0.000 0.392 34 V N 1.373 121.415 119.914 0.214 0.000 2.881 34 V HA 0.819 4.990 4.120 0.086 0.000 0.316 34 V C -0.641 175.631 176.094 0.298 0.000 1.070 34 V CA -0.658 61.774 62.300 0.219 0.000 0.976 34 V CB 2.040 33.937 31.823 0.123 0.000 1.038 34 V HN 0.742 nan 8.190 nan 0.000 0.446 35 S N 3.622 119.404 115.700 0.136 0.000 2.449 35 S HA 0.677 5.199 4.470 0.086 0.000 0.310 35 S C -0.649 173.854 174.600 -0.162 0.000 1.096 35 S CA -0.758 57.450 58.200 0.013 0.000 1.095 35 S CB 0.480 63.479 63.200 -0.335 0.000 1.007 35 S HN 0.789 nan 8.310 nan 0.000 0.474 36 L N 5.246 126.246 121.223 -0.371 0.000 2.276 36 L HA 0.501 4.893 4.340 0.086 0.000 0.286 36 L C 0.444 176.914 176.870 -0.666 0.000 1.061 36 L CA -0.618 53.881 54.840 -0.569 0.000 0.807 36 L CB 0.804 42.337 42.059 -0.877 0.000 1.177 36 L HN 0.627 nan 8.230 nan 0.000 0.429 37 N N 1.677 120.193 118.700 -0.306 0.000 2.314 37 N HA 0.276 5.068 4.740 0.086 0.000 0.294 37 N C -0.629 174.800 175.510 -0.134 0.000 1.029 37 N CA -0.270 52.643 53.050 -0.228 0.000 0.845 37 N CB 2.148 40.441 38.487 -0.322 0.000 1.321 37 N HN 0.591 nan 8.380 nan 0.000 0.481 38 S N 1.404 116.914 115.700 -0.316 0.000 2.617 38 S HA 0.436 4.957 4.470 0.086 0.000 0.237 38 S C 0.876 175.073 174.600 -0.671 0.000 1.142 38 S CA 0.110 58.032 58.200 -0.463 0.000 1.167 38 S CB -0.071 62.801 63.200 -0.547 0.000 1.068 38 S HN 0.920 nan 8.310 nan 0.000 0.470 39 G N 0.699 109.221 108.800 -0.464 0.000 2.213 39 G HA2 -0.153 3.858 3.960 0.086 0.000 0.226 39 G HA3 -0.153 3.858 3.960 0.086 0.000 0.226 39 G C -0.218 174.617 174.900 -0.108 0.000 0.992 39 G CA 0.266 45.220 45.100 -0.245 0.000 0.632 39 G HN 1.414 nan 8.290 nan 0.000 0.511 40 Y N -2.429 117.847 120.300 -0.041 0.000 2.620 40 Y HA 0.675 5.278 4.550 0.088 0.000 0.331 40 Y C -0.328 175.576 175.900 0.007 0.000 1.173 40 Y CA -1.418 56.662 58.100 -0.033 0.000 1.076 40 Y CB 0.074 38.517 38.460 -0.029 0.000 1.336 40 Y HN 0.435 nan 8.280 nan 0.000 0.459 41 H N 2.512 121.584 119.070 0.004 0.000 2.964 41 H HA 0.240 4.843 4.556 0.077 0.000 0.328 41 H C -0.021 175.404 175.328 0.162 0.000 1.030 41 H CA 0.705 56.702 56.048 -0.085 0.000 1.445 41 H CB 0.496 30.138 29.762 -0.200 0.000 1.449 41 H HN 0.680 nan 8.280 nan 0.000 0.581 42 F N 1.085 120.687 119.950 -0.580 0.000 2.880 42 F HA 0.438 5.026 4.527 0.101 0.000 0.346 42 F C -0.601 174.966 175.800 -0.389 0.000 1.054 42 F CA -0.733 57.077 58.000 -0.317 0.000 1.151 42 F CB -0.002 38.973 39.000 -0.043 0.000 1.066 42 F HN 0.481 nan 8.300 nan 0.000 0.566 43 c N 0.629 118.525 118.600 -1.173 0.000 3.307 43 c HA 0.730 5.351 4.570 0.086 0.000 0.333 43 c C 0.647 174.535 174.090 -0.338 0.000 1.291 43 c CA -0.604 55.383 56.329 -0.570 0.000 1.273 43 c CB 1.119 43.330 42.510 -0.498 0.000 1.580 43 c HN 0.710 nan 8.230 nan 0.000 0.481 44 G N 0.132 108.946 108.800 0.024 0.000 2.535 44 G HA2 0.791 4.802 3.960 0.086 0.000 0.303 44 G HA3 0.791 4.802 3.960 0.086 0.000 0.303 44 G C -0.170 174.760 174.900 0.048 0.000 1.237 44 G CA 0.278 45.473 45.100 0.159 0.000 0.986 44 G HN 1.465 nan 8.290 nan 0.000 0.494 45 G N -1.906 106.959 108.800 0.108 0.000 2.559 45 G HA2 0.518 4.529 3.960 0.086 0.000 0.291 45 G HA3 0.518 4.529 3.960 0.086 0.000 0.291 45 G C -1.373 173.618 174.900 0.152 0.000 1.424 45 G CA -0.332 44.825 45.100 0.095 0.000 0.786 45 G HN 0.869 nan 8.290 nan 0.000 0.485 46 S N -0.443 115.351 115.700 0.156 0.000 2.561 46 S HA 0.492 5.014 4.470 0.086 0.000 0.303 46 S C -0.718 173.987 174.600 0.176 0.000 1.110 46 S CA -0.495 57.829 58.200 0.207 0.000 1.034 46 S CB 1.669 64.972 63.200 0.171 0.000 1.010 46 S HN 0.736 nan 8.310 nan 0.000 0.482 47 L N 5.002 126.346 121.223 0.202 0.000 2.361 47 L HA 0.406 4.797 4.340 0.086 0.000 0.278 47 L C 0.626 177.583 176.870 0.146 0.000 1.113 47 L CA 0.324 55.264 54.840 0.167 0.000 0.849 47 L CB 0.074 42.230 42.059 0.162 0.000 1.155 47 L HN 0.817 nan 8.230 nan 0.000 0.452 48 I N 0.927 121.579 120.570 0.137 0.000 4.070 48 I HA 0.429 4.651 4.170 0.086 0.000 0.328 48 I C -0.058 176.117 176.117 0.097 0.000 1.298 48 I CA -0.172 61.185 61.300 0.096 0.000 1.173 48 I CB -0.006 38.037 38.000 0.072 0.000 1.051 48 I HN 0.681 nan 8.210 nan 0.000 0.409 49 N N -0.166 118.618 118.700 0.141 0.000 3.308 49 N HA 0.102 4.893 4.740 0.086 0.000 0.276 49 N C 0.472 176.063 175.510 0.134 0.000 1.533 49 N CA -0.056 53.072 53.050 0.130 0.000 0.878 49 N CB 0.488 39.056 38.487 0.134 0.000 1.566 49 N HN -0.097 nan 8.380 nan 0.000 0.546 50 S N -1.487 114.277 115.700 0.108 0.000 2.440 50 S HA -0.163 4.359 4.470 0.086 0.000 0.238 50 S C 0.805 175.436 174.600 0.051 0.000 1.010 50 S CA 1.260 59.504 58.200 0.073 0.000 0.972 50 S CB -0.465 62.767 63.200 0.054 0.000 0.774 50 S HN 0.625 nan 8.310 nan 0.000 0.501 51 Q N -1.296 118.550 119.800 0.078 0.000 2.164 51 Q HA 0.294 4.685 4.340 0.086 0.000 0.226 51 Q C -1.230 174.612 176.000 -0.264 0.000 0.813 51 Q CA -0.237 55.514 55.803 -0.088 0.000 0.978 51 Q CB 0.710 29.376 28.738 -0.121 0.000 1.149 51 Q HN 0.625 nan 8.270 nan 0.000 0.489 52 W N 0.119 121.422 121.300 0.006 0.000 2.883 52 W HA 0.542 5.247 4.660 0.076 0.000 0.335 52 W C -0.920 175.609 176.519 0.016 0.000 1.083 52 W CA -0.623 56.722 57.345 0.000 0.000 1.233 52 W CB 1.457 30.904 29.460 -0.022 0.000 1.412 52 W HN -0.366 nan 8.180 nan 0.000 0.490 53 V N 3.349 123.422 119.914 0.265 0.000 2.604 53 V HA 0.539 4.711 4.120 0.086 0.000 0.305 53 V C -0.552 175.660 176.094 0.197 0.000 1.043 53 V CA -1.127 61.284 62.300 0.184 0.000 0.888 53 V CB 1.789 33.677 31.823 0.108 0.000 0.995 53 V HN 0.283 nan 8.190 nan 0.000 0.429 54 V N 3.474 123.482 119.914 0.156 0.000 2.427 54 V HA 0.714 4.885 4.120 0.086 0.000 0.286 54 V C 0.216 176.375 176.094 0.108 0.000 1.034 54 V CA 0.195 62.579 62.300 0.140 0.000 0.893 54 V CB 1.588 33.487 31.823 0.125 0.000 0.982 54 V HN 0.970 nan 8.190 nan 0.000 0.452 55 S N 2.820 118.572 115.700 0.087 0.000 2.840 55 S HA 0.871 5.392 4.470 0.086 0.000 0.307 55 S C -0.510 174.084 174.600 -0.011 0.000 1.180 55 S CA 0.043 58.263 58.200 0.033 0.000 0.846 55 S CB 1.731 64.935 63.200 0.007 0.000 1.233 55 S HN 1.098 nan 8.310 nan 0.000 0.548 56 A N 0.674 123.438 122.820 -0.093 0.000 2.327 56 A HA 0.714 5.086 4.320 0.086 0.000 0.283 56 A C 1.231 178.673 177.584 -0.238 0.000 1.127 56 A CA 0.192 52.123 52.037 -0.176 0.000 0.810 56 A CB 0.243 19.052 19.000 -0.317 0.000 1.066 56 A HN 1.334 nan 8.150 nan 0.000 0.492 57 A N 1.205 123.824 122.820 -0.335 0.000 1.978 57 A HA -0.183 4.188 4.320 0.086 0.000 0.220 57 A C 1.764 179.106 177.584 -0.402 0.000 1.170 57 A CA 1.834 53.548 52.037 -0.539 0.000 0.636 57 A CB -1.024 17.195 19.000 -1.301 0.000 0.810 57 A HN 1.100 nan 8.150 nan 0.000 0.448 58 H N -2.094 116.827 119.070 -0.248 0.000 2.561 58 H HA -0.025 4.585 4.556 0.090 0.000 0.278 58 H C 1.375 176.767 175.328 0.107 0.000 1.014 58 H CA 1.236 57.307 56.048 0.040 0.000 1.211 58 H CB -0.612 29.237 29.762 0.144 0.000 1.365 58 H HN 0.416 nan 8.280 nan 0.000 0.594 59 c N 0.943 119.426 118.600 -0.195 0.000 2.626 59 c HA 0.048 4.669 4.570 0.086 0.000 0.266 59 c C 0.915 175.095 174.090 0.151 0.000 1.317 59 c CA -0.662 55.683 56.329 0.026 0.000 1.716 59 c CB -2.072 40.409 42.510 -0.048 0.000 1.819 59 c HN 0.584 nan 8.230 nan 0.000 0.578 60 Y N 4.241 124.550 120.300 0.015 0.000 2.717 60 Y HA 0.291 4.892 4.550 0.085 0.000 0.330 60 Y C 0.442 176.345 175.900 0.004 0.000 1.217 60 Y CA 0.519 58.634 58.100 0.026 0.000 1.506 60 Y CB -0.031 38.434 38.460 0.008 0.000 1.268 60 Y HN 0.515 nan 8.280 nan 0.000 0.561 61 K N 2.530 122.249 120.400 -1.134 0.000 2.615 61 K HA 0.605 4.977 4.320 0.086 0.000 0.291 61 K C -1.326 174.761 176.600 -0.854 0.000 1.017 61 K CA -0.700 54.911 56.287 -1.127 0.000 0.882 61 K CB 0.663 32.760 32.500 -0.672 0.000 1.522 61 K HN 0.555 nan 8.250 nan 0.000 0.412 62 S N -0.624 114.762 115.700 -0.523 0.000 2.652 62 S HA 0.592 5.113 4.470 0.086 0.000 0.270 62 S C 0.868 175.348 174.600 -0.201 0.000 1.243 62 S CA 0.004 58.058 58.200 -0.244 0.000 0.999 62 S CB 0.785 63.920 63.200 -0.109 0.000 0.973 62 S HN 1.690 nan 8.310 nan 0.000 0.544 63 G N 0.472 109.198 108.800 -0.123 0.000 2.256 63 G HA2 -0.203 3.809 3.960 0.086 0.000 0.272 63 G HA3 -0.203 3.809 3.960 0.086 0.000 0.272 63 G C -0.211 174.622 174.900 -0.112 0.000 1.076 63 G CA -0.022 45.011 45.100 -0.112 0.000 0.882 63 G HN 0.780 nan 8.290 nan 0.000 0.497 64 I N 0.177 120.702 120.570 -0.075 0.000 2.395 64 I HA 0.291 4.512 4.170 0.086 0.000 0.289 64 I C 0.682 176.766 176.117 -0.054 0.000 1.023 64 I CA -0.218 61.069 61.300 -0.022 0.000 1.350 64 I CB 1.518 39.538 38.000 0.033 0.000 1.409 64 I HN 0.285 nan 8.210 nan 0.000 0.507 65 Q N 5.759 125.509 119.800 -0.082 0.000 2.307 65 Q HA 0.432 4.823 4.340 0.086 0.000 0.262 65 Q C -1.422 174.504 176.000 -0.123 0.000 0.961 65 Q CA -0.713 55.025 55.803 -0.108 0.000 0.882 65 Q CB 2.037 30.679 28.738 -0.161 0.000 1.264 65 Q HN 0.478 nan 8.270 nan 0.000 0.446 66 V N 5.140 125.008 119.914 -0.077 0.000 2.461 66 V HA 0.349 4.521 4.120 0.086 0.000 0.275 66 V C -0.073 176.009 176.094 -0.021 0.000 1.047 66 V CA -0.219 62.046 62.300 -0.058 0.000 0.955 66 V CB 1.091 32.900 31.823 -0.022 0.000 0.988 66 V HN 0.717 nan 8.190 nan 0.000 0.471 67 R N 5.772 126.247 120.500 -0.042 0.000 2.288 67 R HA 0.614 5.005 4.340 0.086 0.000 0.326 67 R C -1.051 175.322 176.300 0.120 0.000 0.959 67 R CA -0.489 55.648 56.100 0.061 0.000 0.834 67 R CB 1.221 31.426 30.300 -0.158 0.000 1.157 67 R HN 0.587 nan 8.270 nan 0.000 0.470 68 L N 0.555 121.883 121.223 0.174 0.000 2.352 68 L HA 0.525 4.917 4.340 0.086 0.000 0.269 68 L C 1.269 178.215 176.870 0.126 0.000 1.034 68 L CA -0.591 54.328 54.840 0.132 0.000 0.806 68 L CB 1.477 43.594 42.059 0.096 0.000 1.244 68 L HN 0.896 nan 8.230 nan 0.000 0.447 69 G N 0.165 109.028 108.800 0.106 0.000 2.179 69 G HA2 -0.204 3.807 3.960 0.086 0.000 0.257 69 G HA3 -0.204 3.807 3.960 0.086 0.000 0.257 69 G C 0.134 175.102 174.900 0.113 0.000 1.010 69 G CA -0.180 44.969 45.100 0.082 0.000 0.736 69 G HN 0.584 nan 8.290 nan 0.000 0.513 70 E N -0.304 120.004 120.200 0.181 0.000 2.331 70 E HA 0.390 4.791 4.350 0.086 0.000 0.272 70 E C 0.751 177.544 176.600 0.321 0.000 1.036 70 E CA -0.020 56.506 56.400 0.209 0.000 0.864 70 E CB 1.661 31.419 29.700 0.097 0.000 1.035 70 E HN 0.348 nan 8.360 nan 0.000 0.408 71 D N 1.137 121.688 120.400 0.252 0.000 3.061 71 D HA -0.064 4.627 4.640 0.086 0.000 0.243 71 D C 0.007 176.514 176.300 0.344 0.000 1.572 71 D CA -0.100 54.074 54.000 0.290 0.000 1.269 71 D CB 0.223 41.107 40.800 0.141 0.000 1.023 71 D HN 0.230 nan 8.370 nan 0.000 0.280 72 N N 1.161 119.969 118.700 0.179 0.000 2.405 72 N HA 0.039 4.830 4.740 0.086 0.000 0.260 72 N C 1.153 176.672 175.510 0.016 0.000 1.152 72 N CA -0.004 53.120 53.050 0.123 0.000 0.948 72 N CB 0.488 39.022 38.487 0.079 0.000 1.111 72 N HN 0.432 nan 8.380 nan 0.000 0.485 73 I N 0.602 121.091 120.570 -0.136 0.000 3.176 73 I HA 0.014 4.235 4.170 0.086 0.000 0.275 73 I C 0.461 176.487 176.117 -0.153 0.000 1.298 73 I CA 0.774 61.885 61.300 -0.314 0.000 1.445 73 I CB -0.190 37.369 38.000 -0.735 0.000 1.075 73 I HN 0.329 nan 8.210 nan 0.000 0.482 74 N N 0.007 118.667 118.700 -0.066 0.000 2.205 74 N HA 0.272 5.063 4.740 0.086 0.000 0.201 74 N C -0.737 174.778 175.510 0.008 0.000 1.128 74 N CA -0.137 52.899 53.050 -0.024 0.000 0.867 74 N CB 1.282 39.764 38.487 -0.008 0.000 0.996 74 N HN 0.096 nan 8.380 nan 0.000 0.503 75 V N 1.323 121.249 119.914 0.021 0.000 2.686 75 V HA 0.271 4.442 4.120 0.086 0.000 0.306 75 V C -0.235 175.887 176.094 0.047 0.000 1.065 75 V CA -0.914 61.406 62.300 0.033 0.000 0.894 75 V CB 2.281 34.122 31.823 0.031 0.000 1.004 75 V HN -0.264 nan 8.190 nan 0.000 0.424 76 V N 4.315 124.257 119.914 0.047 0.000 2.415 76 V HA 0.206 4.378 4.120 0.086 0.000 0.267 76 V C 0.940 177.039 176.094 0.008 0.000 1.042 76 V CA 0.285 62.604 62.300 0.031 0.000 1.000 76 V CB 0.629 32.459 31.823 0.011 0.000 1.015 76 V HN 1.035 nan 8.190 nan 0.000 0.478 77 E N 3.373 123.577 120.200 0.006 0.000 2.473 77 E HA 0.300 4.701 4.350 0.086 0.000 0.204 77 E C 1.559 178.153 176.600 -0.010 0.000 0.994 77 E CA 0.631 57.034 56.400 0.006 0.000 0.945 77 E CB 0.914 30.628 29.700 0.024 0.000 0.990 77 E HN 1.006 nan 8.360 nan 0.000 0.493 78 G N 1.331 110.111 108.800 -0.033 0.000 2.260 78 G HA2 -0.161 3.851 3.960 0.086 0.000 0.179 78 G HA3 -0.161 3.851 3.960 0.086 0.000 0.179 78 G C 0.599 175.468 174.900 -0.051 0.000 1.002 78 G CA -0.220 44.853 45.100 -0.045 0.000 0.677 78 G HN 0.102 nan 8.290 nan 0.000 0.486 79 N N 0.728 119.403 118.700 -0.042 0.000 2.177 79 N HA 0.187 4.979 4.740 0.086 0.000 0.218 79 N C 0.012 175.493 175.510 -0.049 0.000 1.182 79 N CA 0.108 53.138 53.050 -0.035 0.000 0.882 79 N CB 0.802 39.286 38.487 -0.005 0.000 1.052 79 N HN 0.509 nan 8.380 nan 0.000 0.519 80 E N 1.198 121.337 120.200 -0.102 0.000 2.398 80 E HA 0.131 4.533 4.350 0.086 0.000 0.263 80 E C -0.155 176.318 176.600 -0.212 0.000 1.046 80 E CA 0.469 56.779 56.400 -0.150 0.000 0.908 80 E CB 0.733 30.227 29.700 -0.343 0.000 0.963 80 E HN 0.080 nan 8.360 nan 0.000 0.431 81 Q N 1.807 121.549 119.800 -0.097 0.000 2.310 81 Q HA 0.387 4.779 4.340 0.086 0.000 0.270 81 Q C -1.202 174.879 176.000 0.135 0.000 1.025 81 Q CA -0.660 55.097 55.803 -0.076 0.000 0.772 81 Q CB 1.290 30.022 28.738 -0.009 0.000 1.253 81 Q HN 0.360 nan 8.270 nan 0.000 0.450 82 F N 3.322 123.254 119.950 -0.030 0.000 2.385 82 F HA 0.543 5.105 4.527 0.058 0.000 0.360 82 F C 0.011 175.787 175.800 -0.040 0.000 1.122 82 F CA -1.279 56.697 58.000 -0.040 0.000 1.090 82 F CB 0.630 39.604 39.000 -0.044 0.000 1.150 82 F HN 0.337 nan 8.300 nan 0.000 0.472 83 I N 2.071 122.724 120.570 0.137 0.000 2.512 83 I HA 0.235 4.457 4.170 0.086 0.000 0.287 83 I C -0.112 176.006 176.117 0.002 0.000 1.069 83 I CA -0.580 60.748 61.300 0.047 0.000 1.056 83 I CB 2.065 40.075 38.000 0.016 0.000 1.229 83 I HN 0.326 nan 8.210 nan 0.000 0.429 84 S N 3.708 119.399 115.700 -0.014 0.000 2.572 84 S HA 0.410 4.931 4.470 0.086 0.000 0.279 84 S C 0.407 174.973 174.600 -0.057 0.000 1.341 84 S CA -0.608 57.569 58.200 -0.039 0.000 1.043 84 S CB 1.085 64.263 63.200 -0.036 0.000 0.887 84 S HN 0.690 nan 8.310 nan 0.000 0.516 85 A N 1.951 124.734 122.820 -0.061 0.000 2.401 85 A HA 0.401 4.773 4.320 0.086 0.000 0.259 85 A C 1.240 178.777 177.584 -0.078 0.000 1.103 85 A CA -0.203 51.787 52.037 -0.078 0.000 0.789 85 A CB 0.148 19.117 19.000 -0.052 0.000 1.035 85 A HN 0.911 nan 8.150 nan 0.000 0.491 86 S N 1.128 116.759 115.700 -0.114 0.000 2.483 86 S HA 0.192 4.713 4.470 0.086 0.000 0.221 86 S C 0.452 175.010 174.600 -0.070 0.000 1.030 86 S CA 0.609 58.753 58.200 -0.094 0.000 0.925 86 S CB -0.296 62.832 63.200 -0.120 0.000 0.795 86 S HN 0.990 nan 8.310 nan 0.000 0.511 87 K N -0.209 120.138 120.400 -0.088 0.000 2.568 87 K HA 0.646 5.018 4.320 0.086 0.000 0.273 87 K C -1.705 174.910 176.600 0.025 0.000 0.951 87 K CA -0.607 55.670 56.287 -0.015 0.000 0.854 87 K CB 1.505 34.006 32.500 0.001 0.000 1.424 87 K HN -0.080 nan 8.250 nan 0.000 0.427 88 S N 1.774 117.543 115.700 0.115 0.000 2.513 88 S HA 0.607 5.128 4.470 0.086 0.000 0.299 88 S C -0.782 173.933 174.600 0.191 0.000 1.087 88 S CA -0.814 57.497 58.200 0.184 0.000 1.012 88 S CB 0.648 64.016 63.200 0.280 0.000 1.044 88 S HN 0.507 nan 8.310 nan 0.000 0.485 89 I N 2.762 123.472 120.570 0.233 0.000 2.466 89 I HA 0.301 4.522 4.170 0.086 0.000 0.279 89 I C -0.597 175.685 176.117 0.277 0.000 1.033 89 I CA -0.737 60.705 61.300 0.236 0.000 1.123 89 I CB 1.520 39.679 38.000 0.265 0.000 1.237 89 I HN 0.245 nan 8.210 nan 0.000 0.460 90 V N 5.140 125.139 119.914 0.143 0.000 2.686 90 V HA 0.037 4.209 4.120 0.086 0.000 0.295 90 V C 0.834 177.001 176.094 0.121 0.000 1.055 90 V CA -0.278 62.073 62.300 0.085 0.000 1.050 90 V CB 0.743 32.532 31.823 -0.055 0.000 0.984 90 V HN 0.615 nan 8.190 nan 0.000 0.482 91 H N 7.883 126.886 119.070 -0.113 0.000 3.115 91 H HA -0.010 4.597 4.556 0.084 0.000 0.324 91 H C -1.360 173.859 175.328 -0.181 0.000 1.007 91 H CA -0.750 55.030 56.048 -0.446 0.000 1.385 91 H CB 1.447 30.824 29.762 -0.641 0.000 1.351 91 H HN 0.431 nan 8.280 nan 0.000 0.592 92 P HA -0.102 nan 4.420 nan 0.000 0.219 92 P C 0.671 177.976 177.300 0.007 0.000 1.146 92 P CA 1.040 64.033 63.100 -0.178 0.000 0.808 92 P CB 0.393 31.950 31.700 -0.238 0.000 0.779 93 S N -2.098 113.734 115.700 0.220 0.000 2.568 93 S HA 0.091 4.612 4.470 0.086 0.000 0.232 93 S C 0.216 174.917 174.600 0.168 0.000 0.975 93 S CA -0.610 57.710 58.200 0.200 0.000 0.949 93 S CB -0.756 62.568 63.200 0.207 0.000 0.829 93 S HN 0.094 nan 8.310 nan 0.000 0.479 94 Y N 4.097 124.433 120.300 0.060 0.000 2.721 94 Y HA 0.185 4.790 4.550 0.090 0.000 0.329 94 Y C 0.163 176.054 175.900 -0.015 0.000 1.211 94 Y CA -0.434 57.661 58.100 -0.008 0.000 1.512 94 Y CB 0.132 38.588 38.460 -0.006 0.000 1.249 94 Y HN 0.074 nan 8.280 nan 0.000 0.549 95 N N 3.824 122.178 118.700 -0.577 0.000 2.476 95 N HA 0.068 4.859 4.740 0.086 0.000 0.257 95 N C 0.291 175.255 175.510 -0.910 0.000 0.970 95 N CA 0.298 52.987 53.050 -0.601 0.000 0.938 95 N CB 1.374 39.690 38.487 -0.285 0.000 1.144 95 N HN 0.779 nan 8.380 nan 0.000 0.500 96 S N 2.834 117.989 115.700 -0.909 0.000 2.481 96 S HA -0.057 4.464 4.470 0.086 0.000 0.231 96 S C 1.113 175.536 174.600 -0.295 0.000 0.996 96 S CA 0.702 58.550 58.200 -0.587 0.000 0.942 96 S CB -0.182 62.875 63.200 -0.238 0.000 0.768 96 S HN 0.650 nan 8.310 nan 0.000 0.520 97 N N 1.403 119.935 118.700 -0.279 0.000 2.251 97 N HA -0.033 4.759 4.740 0.086 0.000 0.181 97 N C 1.816 177.168 175.510 -0.262 0.000 1.019 97 N CA 1.525 54.444 53.050 -0.219 0.000 0.862 97 N CB -0.193 38.191 38.487 -0.172 0.000 0.992 97 N HN 0.702 nan 8.380 nan 0.000 0.429 98 T N -1.396 112.997 114.554 -0.268 0.000 3.057 98 T HA 0.229 4.630 4.350 0.086 0.000 0.254 98 T C 0.948 175.453 174.700 -0.326 0.000 1.094 98 T CA -0.060 61.870 62.100 -0.282 0.000 1.088 98 T CB -0.067 68.690 68.868 -0.185 0.000 0.934 98 T HN 0.174 nan 8.240 nan 0.000 0.497 99 L N -0.161 120.906 121.223 -0.260 0.000 4.496 99 L HA -0.174 4.217 4.340 0.086 0.000 0.419 99 L C 0.170 177.076 176.870 0.060 0.000 1.139 99 L CA 0.162 54.959 54.840 -0.071 0.000 0.975 99 L CB -2.537 39.411 42.059 -0.185 0.000 2.099 99 L HN 0.373 nan 8.230 nan 0.000 0.818 100 N N 2.200 120.891 118.700 -0.016 0.000 2.492 100 N HA 0.099 4.890 4.740 0.086 0.000 0.262 100 N C 0.729 176.294 175.510 0.092 0.000 1.202 100 N CA 0.719 53.796 53.050 0.045 0.000 0.926 100 N CB 0.271 38.756 38.487 -0.002 0.000 1.078 100 N HN 0.252 nan 8.380 nan 0.000 0.454 101 N N 1.016 119.765 118.700 0.081 0.000 2.756 101 N HA -0.222 4.569 4.740 0.086 0.000 0.248 101 N C -1.298 174.177 175.510 -0.058 0.000 1.062 101 N CA 0.429 53.422 53.050 -0.094 0.000 0.696 101 N CB -1.094 37.242 38.487 -0.252 0.000 0.946 101 N HN 0.647 nan 8.380 nan 0.000 0.548 102 D N 1.344 121.758 120.400 0.024 0.000 2.551 102 D HA 0.420 5.112 4.640 0.086 0.000 0.223 102 D C 0.009 176.202 176.300 -0.178 0.000 1.144 102 D CA 0.093 54.095 54.000 0.003 0.000 1.025 102 D CB -0.220 40.704 40.800 0.208 0.000 1.085 102 D HN 0.503 nan 8.370 nan 0.000 0.506 103 I N 1.947 122.337 120.570 -0.300 0.000 2.752 103 I HA 0.425 4.646 4.170 0.086 0.000 0.295 103 I C -1.809 174.264 176.117 -0.073 0.000 1.219 103 I CA -0.847 60.320 61.300 -0.221 0.000 1.030 103 I CB 1.775 39.524 38.000 -0.419 0.000 1.259 103 I HN 0.142 nan 8.210 nan 0.000 0.423 104 M N 7.526 127.175 119.600 0.082 0.000 2.470 104 M HA 0.534 5.066 4.480 0.086 0.000 0.285 104 M C -2.276 174.180 176.300 0.261 0.000 1.213 104 M CA -0.616 54.806 55.300 0.204 0.000 0.901 104 M CB 2.295 34.952 32.600 0.095 0.000 1.718 104 M HN 0.529 nan 8.290 nan 0.000 0.469 105 L N 4.559 125.972 121.223 0.318 0.000 2.325 105 L HA 0.651 5.042 4.340 0.086 0.000 0.278 105 L C -1.080 175.991 176.870 0.334 0.000 1.023 105 L CA -0.704 54.319 54.840 0.304 0.000 0.811 105 L CB 2.055 44.232 42.059 0.197 0.000 1.249 105 L HN 0.662 nan 8.230 nan 0.000 0.431 106 I N 2.966 123.717 120.570 0.301 0.000 2.447 106 I HA 0.329 4.550 4.170 0.086 0.000 0.287 106 I C -0.383 175.662 176.117 -0.119 0.000 1.023 106 I CA -0.615 60.751 61.300 0.110 0.000 1.083 106 I CB 2.024 40.062 38.000 0.064 0.000 1.245 106 I HN 0.495 nan 8.210 nan 0.000 0.434 107 K N 6.942 127.050 120.400 -0.487 0.000 2.183 107 K HA 0.568 4.940 4.320 0.086 0.000 0.274 107 K C -0.870 175.435 176.600 -0.492 0.000 1.009 107 K CA -0.580 55.105 56.287 -1.003 0.000 0.888 107 K CB 1.056 32.689 32.500 -1.445 0.000 1.078 107 K HN 0.550 nan 8.250 nan 0.000 0.459 108 L N 4.767 125.733 121.223 -0.428 0.000 2.397 108 L HA 0.158 4.550 4.340 0.086 0.000 0.271 108 L C 1.431 178.177 176.870 -0.206 0.000 1.148 108 L CA -0.246 54.455 54.840 -0.231 0.000 0.825 108 L CB 0.816 42.783 42.059 -0.154 0.000 1.117 108 L HN 0.732 nan 8.230 nan 0.000 0.456 109 K N 0.838 121.160 120.400 -0.131 0.000 2.147 109 K HA -0.086 4.285 4.320 0.086 0.000 0.205 109 K C 0.497 177.049 176.600 -0.081 0.000 1.049 109 K CA 1.140 57.368 56.287 -0.098 0.000 0.936 109 K CB 0.089 32.551 32.500 -0.064 0.000 0.722 109 K HN 0.789 nan 8.250 nan 0.000 0.446 110 S N -1.028 114.629 115.700 -0.072 0.000 2.569 110 S HA 0.632 5.153 4.470 0.086 0.000 0.280 110 S C -0.764 173.806 174.600 -0.050 0.000 1.111 110 S CA -1.209 56.960 58.200 -0.052 0.000 0.887 110 S CB 2.073 65.254 63.200 -0.031 0.000 1.095 110 S HN 0.124 nan 8.310 nan 0.000 0.476 111 A N 1.399 124.199 122.820 -0.034 0.000 2.488 111 A HA 0.644 5.016 4.320 0.086 0.000 0.249 111 A C 0.821 178.400 177.584 -0.007 0.000 1.083 111 A CA -0.035 51.991 52.037 -0.019 0.000 0.768 111 A CB -0.697 18.302 19.000 -0.002 0.000 1.017 111 A HN 1.679 nan 8.150 nan 0.000 0.496 112 A N 2.550 125.371 122.820 0.003 0.000 2.445 112 A HA 0.451 4.822 4.320 0.086 0.000 0.242 112 A C 0.880 178.473 177.584 0.015 0.000 1.075 112 A CA 0.493 52.539 52.037 0.014 0.000 0.777 112 A CB 0.018 19.035 19.000 0.029 0.000 1.013 112 A HN 1.439 nan 8.150 nan 0.000 0.493 113 S N 2.162 117.868 115.700 0.010 0.000 2.422 113 S HA 0.428 4.950 4.470 0.086 0.000 0.283 113 S C -0.205 174.406 174.600 0.018 0.000 1.163 113 S CA -0.520 57.686 58.200 0.010 0.000 1.054 113 S CB -0.813 62.387 63.200 0.000 0.000 0.967 113 S HN 0.477 nan 8.310 nan 0.000 0.499 114 L N 5.845 127.083 121.223 0.024 0.000 2.305 114 L HA 0.496 4.888 4.340 0.086 0.000 0.281 114 L C 0.254 177.140 176.870 0.026 0.000 1.085 114 L CA -0.592 54.267 54.840 0.032 0.000 0.813 114 L CB 0.600 42.683 42.059 0.040 0.000 1.157 114 L HN 0.817 nan 8.230 nan 0.000 0.436 115 N N -0.838 117.878 118.700 0.028 0.000 3.344 115 N HA 0.189 4.981 4.740 0.086 0.000 0.296 115 N C 0.344 175.870 175.510 0.028 0.000 1.571 115 N CA -0.277 52.786 53.050 0.023 0.000 0.844 115 N CB 0.506 39.002 38.487 0.014 0.000 1.718 115 N HN 0.305 nan 8.380 nan 0.000 0.589 116 S N -0.809 114.905 115.700 0.023 0.000 2.419 116 S HA -0.082 4.439 4.470 0.086 0.000 0.233 116 S C 1.238 175.853 174.600 0.025 0.000 1.016 116 S CA 0.706 58.921 58.200 0.025 0.000 0.974 116 S CB -0.421 62.791 63.200 0.020 0.000 0.786 116 S HN 0.556 nan 8.310 nan 0.000 0.492 117 R N 0.020 120.532 120.500 0.020 0.000 2.290 117 R HA 0.343 4.734 4.340 0.086 0.000 0.197 117 R C -0.659 175.654 176.300 0.022 0.000 0.913 117 R CA 0.176 56.286 56.100 0.015 0.000 1.040 117 R CB 0.630 30.938 30.300 0.012 0.000 0.992 117 R HN 0.262 nan 8.270 nan 0.000 0.500 118 V N 1.180 121.113 119.914 0.032 0.000 2.419 118 V HA 0.637 4.809 4.120 0.086 0.000 0.287 118 V C -0.775 175.356 176.094 0.062 0.000 1.017 118 V CA -0.756 61.572 62.300 0.047 0.000 0.844 118 V CB 1.385 33.233 31.823 0.041 0.000 1.011 118 V HN 0.185 nan 8.190 nan 0.000 0.429 119 A N 3.435 126.309 122.820 0.090 0.000 2.549 119 A HA 0.900 5.272 4.320 0.086 0.000 0.297 119 A C -0.107 177.569 177.584 0.153 0.000 1.061 119 A CA -0.394 51.708 52.037 0.107 0.000 0.690 119 A CB 1.960 21.024 19.000 0.107 0.000 1.287 119 A HN 0.928 nan 8.150 nan 0.000 0.402 120 S N 0.354 116.127 115.700 0.123 0.000 2.614 120 S HA 0.642 5.163 4.470 0.086 0.000 0.265 120 S C -0.111 174.548 174.600 0.099 0.000 1.303 120 S CA -0.261 58.011 58.200 0.121 0.000 1.000 120 S CB 0.869 64.119 63.200 0.084 0.000 0.935 120 S HN 1.252 nan 8.310 nan 0.000 0.551 121 I N 1.111 121.696 120.570 0.025 0.000 2.441 121 I HA 0.419 4.641 4.170 0.086 0.000 0.295 121 I C -0.118 175.946 176.117 -0.088 0.000 0.994 121 I CA -0.243 60.975 61.300 -0.137 0.000 1.144 121 I CB 1.725 39.411 38.000 -0.524 0.000 1.314 121 I HN 0.783 nan 8.210 nan 0.000 0.445 122 S N 6.796 122.447 115.700 -0.083 0.000 2.562 122 S HA 0.373 4.894 4.470 0.086 0.000 0.281 122 S C -0.018 174.551 174.600 -0.053 0.000 1.333 122 S CA -0.429 57.742 58.200 -0.050 0.000 1.052 122 S CB 0.165 63.342 63.200 -0.040 0.000 0.884 122 S HN 0.470 nan 8.310 nan 0.000 0.506 123 L N 4.391 125.598 121.223 -0.027 0.000 2.418 123 L HA 0.354 4.745 4.340 0.086 0.000 0.265 123 L C -1.804 175.059 176.870 -0.011 0.000 1.143 123 L CA -1.971 52.863 54.840 -0.010 0.000 0.809 123 L CB 0.183 42.245 42.059 0.004 0.000 1.124 123 L HN 0.393 nan 8.230 nan 0.000 0.456 124 P HA 0.092 nan 4.420 nan 0.000 0.274 124 P C 0.080 177.376 177.300 -0.006 0.000 1.237 124 P CA -0.332 62.762 63.100 -0.011 0.000 0.793 124 P CB 0.849 32.543 31.700 -0.010 0.000 0.977 125 T N -3.289 111.257 114.554 -0.014 0.000 3.001 125 T HA 0.195 4.597 4.350 0.086 0.000 0.251 125 T C 0.646 175.336 174.700 -0.015 0.000 1.040 125 T CA 0.097 62.190 62.100 -0.012 0.000 0.985 125 T CB -0.282 68.578 68.868 -0.013 0.000 1.011 125 T HN 0.580 nan 8.240 nan 0.000 0.509 126 S N -0.356 115.330 115.700 -0.023 0.000 2.579 126 S HA 0.633 5.155 4.470 0.086 0.000 0.272 126 S C -0.375 174.199 174.600 -0.042 0.000 1.141 126 S CA -1.001 57.181 58.200 -0.030 0.000 0.843 126 S CB 0.972 64.153 63.200 -0.032 0.000 1.122 126 S HN 0.344 nan 8.310 nan 0.000 0.468 127 c N 1.906 120.475 118.600 -0.051 0.000 2.656 127 c HA 0.778 5.400 4.570 0.086 0.000 0.391 127 c C 1.365 175.390 174.090 -0.107 0.000 1.300 127 c CA -0.040 56.242 56.329 -0.078 0.000 2.302 127 c CB -0.267 42.200 42.510 -0.073 0.000 2.655 127 c HN 1.059 nan 8.230 nan 0.000 0.656 128 A N 2.273 124.991 122.820 -0.170 0.000 2.279 128 A HA 0.655 5.027 4.320 0.086 0.000 0.303 128 A C 0.100 177.568 177.584 -0.193 0.000 1.108 128 A CA -0.148 51.777 52.037 -0.186 0.000 0.830 128 A CB 0.380 19.235 19.000 -0.240 0.000 1.106 128 A HN 0.869 nan 8.150 nan 0.000 0.493 129 S N 0.079 115.691 115.700 -0.147 0.000 2.608 129 S HA 0.621 5.142 4.470 0.086 0.000 0.291 129 S C 0.450 174.979 174.600 -0.119 0.000 1.146 129 S CA -0.082 58.048 58.200 -0.116 0.000 1.043 129 S CB 1.512 64.666 63.200 -0.076 0.000 1.037 129 S HN 1.358 nan 8.310 nan 0.000 0.520 130 A N 0.902 123.668 122.820 -0.090 0.000 2.587 130 A HA 0.443 4.815 4.320 0.086 0.000 0.235 130 A C 1.528 179.077 177.584 -0.059 0.000 1.044 130 A CA 0.661 52.660 52.037 -0.065 0.000 0.754 130 A CB -1.129 17.851 19.000 -0.033 0.000 0.968 130 A HN 1.854 nan 8.150 nan 0.000 0.509 131 G N 1.617 110.382 108.800 -0.059 0.000 2.258 131 G HA2 -0.210 3.802 3.960 0.086 0.000 0.233 131 G HA3 -0.210 3.802 3.960 0.086 0.000 0.233 131 G C 0.531 175.398 174.900 -0.055 0.000 1.006 131 G CA 0.388 45.457 45.100 -0.051 0.000 0.620 131 G HN 1.322 nan 8.290 nan 0.000 0.511 132 T N 1.995 116.507 114.554 -0.070 0.000 2.928 132 T HA 0.387 4.788 4.350 0.086 0.000 0.305 132 T C 0.383 175.046 174.700 -0.062 0.000 1.035 132 T CA 0.614 62.672 62.100 -0.069 0.000 1.145 132 T CB 1.459 70.270 68.868 -0.095 0.000 0.963 132 T HN 0.535 nan 8.240 nan 0.000 0.545 133 Q N 1.485 121.262 119.800 -0.039 0.000 2.259 133 Q HA 0.411 4.802 4.340 0.086 0.000 0.249 133 Q C -1.125 174.863 176.000 -0.020 0.000 0.914 133 Q CA -0.542 55.248 55.803 -0.022 0.000 0.904 133 Q CB 0.482 29.222 28.738 0.004 0.000 1.213 133 Q HN 0.776 nan 8.270 nan 0.000 0.428 134 c N 2.900 121.493 118.600 -0.013 0.000 2.889 134 c HA 0.589 5.210 4.570 0.086 0.000 0.307 134 c C -1.023 173.079 174.090 0.021 0.000 1.251 134 c CA -0.970 55.352 56.329 -0.011 0.000 1.593 134 c CB 1.330 43.816 42.510 -0.041 0.000 2.104 134 c HN 0.867 nan 8.230 nan 0.000 0.476 135 L N 2.482 123.726 121.223 0.034 0.000 2.287 135 L HA 0.720 5.112 4.340 0.086 0.000 0.287 135 L C -0.824 176.064 176.870 0.031 0.000 1.022 135 L CA 0.045 54.920 54.840 0.058 0.000 0.814 135 L CB 0.362 42.479 42.059 0.096 0.000 1.217 135 L HN 0.579 nan 8.230 nan 0.000 0.420 136 I N 4.297 124.868 120.570 0.002 0.000 2.441 136 I HA 0.622 4.844 4.170 0.086 0.000 0.295 136 I C -0.309 175.778 176.117 -0.049 0.000 0.994 136 I CA -0.340 60.951 61.300 -0.016 0.000 1.144 136 I CB 1.946 39.932 38.000 -0.024 0.000 1.314 136 I HN 0.735 nan 8.210 nan 0.000 0.445 137 S N 3.320 118.987 115.700 -0.057 0.000 2.564 137 S HA 1.003 5.524 4.470 0.086 0.000 0.274 137 S C -0.549 173.943 174.600 -0.180 0.000 1.124 137 S CA -0.719 57.376 58.200 -0.175 0.000 0.869 137 S CB 2.479 65.534 63.200 -0.243 0.000 1.105 137 S HN 1.117 nan 8.310 nan 0.000 0.472 138 G N -0.166 108.439 108.800 -0.325 0.000 2.313 138 G HA2 0.392 4.404 3.960 0.086 0.000 0.296 138 G HA3 0.392 4.404 3.960 0.086 0.000 0.296 138 G C -1.470 173.214 174.900 -0.359 0.000 1.356 138 G CA -0.791 44.140 45.100 -0.282 0.000 0.833 138 G HN 0.639 nan 8.290 nan 0.000 0.552 139 W N 1.289 122.551 121.300 -0.063 0.000 3.067 139 W HA 0.403 5.080 4.660 0.029 0.000 0.417 139 W C 1.036 177.590 176.519 0.058 0.000 1.029 139 W CA -0.129 57.139 57.345 -0.128 0.000 1.992 139 W CB 0.831 30.002 29.460 -0.483 0.000 1.122 139 W HN 0.799 nan 8.180 nan 0.000 0.681 140 G N 1.146 110.113 108.800 0.278 0.000 2.621 140 G HA2 -0.062 3.949 3.960 0.086 0.000 0.271 140 G HA3 -0.062 3.949 3.960 0.086 0.000 0.271 140 G C 0.085 175.029 174.900 0.073 0.000 1.236 140 G CA -0.420 44.867 45.100 0.311 0.000 0.958 140 G HN -0.046 nan 8.290 nan 0.000 0.512 141 N N -0.798 117.794 118.700 -0.180 0.000 2.356 141 N HA -0.029 4.763 4.740 0.086 0.000 0.252 141 N C 1.504 176.877 175.510 -0.229 0.000 1.241 141 N CA 0.848 53.562 53.050 -0.561 0.000 0.861 141 N CB 0.899 39.093 38.487 -0.488 0.000 1.075 141 N HN 0.485 nan 8.380 nan 0.000 0.461 142 T N -0.969 113.456 114.554 -0.214 0.000 3.069 142 T HA 0.241 4.642 4.350 0.086 0.000 0.252 142 T C 0.145 174.798 174.700 -0.079 0.000 1.053 142 T CA 0.001 62.038 62.100 -0.103 0.000 0.964 142 T CB 0.242 69.067 68.868 -0.071 0.000 1.005 142 T HN 0.191 nan 8.240 nan 0.000 0.532 143 K N 1.900 122.240 120.400 -0.101 0.000 2.207 143 K HA 0.506 4.877 4.320 0.086 0.000 0.255 143 K C 0.904 177.479 176.600 -0.042 0.000 0.941 143 K CA -0.373 55.878 56.287 -0.060 0.000 0.825 143 K CB 1.896 34.361 32.500 -0.058 0.000 1.119 143 K HN 0.203 nan 8.250 nan 0.000 0.430 144 S N -0.679 115.010 115.700 -0.019 0.000 2.486 144 S HA -0.005 4.516 4.470 0.086 0.000 0.220 144 S C 1.625 176.226 174.600 0.002 0.000 1.011 144 S CA 0.551 58.749 58.200 -0.003 0.000 0.921 144 S CB 0.293 63.497 63.200 0.006 0.000 0.785 144 S HN 0.449 nan 8.310 nan 0.000 0.517 145 S N 0.680 116.379 115.700 -0.003 0.000 2.655 145 S HA 0.509 5.031 4.470 0.086 0.000 0.231 145 S C 1.261 175.862 174.600 0.002 0.000 1.044 145 S CA 0.380 58.582 58.200 0.003 0.000 0.910 145 S CB -0.379 62.823 63.200 0.003 0.000 0.833 145 S HN 0.678 nan 8.310 nan 0.000 0.581 146 G N 0.256 109.052 108.800 -0.005 0.000 2.714 146 G HA2 0.500 4.511 3.960 0.086 0.000 0.197 146 G HA3 0.500 4.511 3.960 0.086 0.000 0.197 146 G C -1.057 173.832 174.900 -0.018 0.000 1.449 146 G CA -0.065 45.033 45.100 -0.003 0.000 1.065 146 G HN 0.375 nan 8.290 nan 0.000 0.575 147 T N -0.312 114.231 114.554 -0.017 0.000 3.011 147 T HA 0.564 4.965 4.350 0.086 0.000 0.303 147 T C -1.051 173.621 174.700 -0.046 0.000 0.997 147 T CA -0.278 61.794 62.100 -0.047 0.000 1.007 147 T CB 1.410 70.315 68.868 0.061 0.000 1.017 147 T HN 0.595 nan 8.240 nan 0.000 0.443 148 S N 2.690 118.289 115.700 -0.167 0.000 2.649 148 S HA 0.598 5.120 4.470 0.086 0.000 0.274 148 S C -1.811 172.671 174.600 -0.198 0.000 1.176 148 S CA -0.597 57.556 58.200 -0.078 0.000 0.988 148 S CB 0.551 63.728 63.200 -0.038 0.000 1.071 148 S HN 0.554 nan 8.310 nan 0.000 0.478 149 Y N 4.832 125.164 120.300 0.054 0.000 2.328 149 Y HA 0.502 5.102 4.550 0.083 0.000 0.337 149 Y C -1.656 174.286 175.900 0.070 0.000 1.008 149 Y CA -1.511 56.632 58.100 0.072 0.000 1.129 149 Y CB 1.225 39.734 38.460 0.082 0.000 1.185 149 Y HN 0.512 nan 8.280 nan 0.000 0.476 150 P HA 0.184 nan 4.420 nan 0.000 0.278 150 P C -0.463 176.963 177.300 0.210 0.000 1.258 150 P CA -0.308 62.885 63.100 0.155 0.000 0.811 150 P CB 1.782 33.545 31.700 0.105 0.000 1.063 151 D N -0.632 119.869 120.400 0.168 0.000 2.277 151 D HA 0.025 4.716 4.640 0.086 0.000 0.209 151 D C 0.816 177.287 176.300 0.284 0.000 0.970 151 D CA 0.800 54.896 54.000 0.161 0.000 0.874 151 D CB 0.278 41.132 40.800 0.091 0.000 0.982 151 D HN 0.262 nan 8.370 nan 0.000 0.504 152 V N -0.209 119.852 119.914 0.245 0.000 2.837 152 V HA 0.411 4.582 4.120 0.086 0.000 0.310 152 V C 0.078 176.215 176.094 0.072 0.000 1.059 152 V CA -1.218 61.227 62.300 0.242 0.000 1.004 152 V CB 1.730 33.615 31.823 0.103 0.000 1.045 152 V HN -0.122 nan 8.190 nan 0.000 0.465 153 L N 3.324 124.460 121.223 -0.146 0.000 2.455 153 L HA 0.400 4.791 4.340 0.086 0.000 0.272 153 L C 0.228 176.815 176.870 -0.471 0.000 1.174 153 L CA 0.642 55.032 54.840 -0.750 0.000 0.869 153 L CB -0.070 41.515 42.059 -0.790 0.000 1.130 153 L HN 0.744 nan 8.230 nan 0.000 0.474 154 K N 4.044 124.147 120.400 -0.496 0.000 2.156 154 K HA 0.548 4.919 4.320 0.086 0.000 0.250 154 K C -1.084 175.249 176.600 -0.444 0.000 0.955 154 K CA -0.446 55.614 56.287 -0.378 0.000 0.855 154 K CB 1.720 34.074 32.500 -0.244 0.000 1.101 154 K HN 0.605 nan 8.250 nan 0.000 0.434 155 c N 1.555 119.796 118.600 -0.598 0.000 2.802 155 c HA 0.662 5.284 4.570 0.086 0.000 0.307 155 c C -1.152 172.609 174.090 -0.549 0.000 1.222 155 c CA -0.826 55.104 56.329 -0.666 0.000 1.580 155 c CB 1.476 43.362 42.510 -1.040 0.000 2.119 155 c HN 0.751 nan 8.230 nan 0.000 0.479 156 L N 2.646 123.762 121.223 -0.179 0.000 2.505 156 L HA 0.520 4.911 4.340 0.086 0.000 0.266 156 L C -0.934 176.036 176.870 0.166 0.000 0.954 156 L CA -0.173 54.711 54.840 0.074 0.000 0.852 156 L CB 1.140 43.245 42.059 0.076 0.000 1.282 156 L HN 0.621 nan 8.230 nan 0.000 0.403 157 K N 4.140 124.706 120.400 0.277 0.000 2.227 157 K HA 0.842 5.213 4.320 0.086 0.000 0.280 157 K C -0.826 175.920 176.600 0.244 0.000 1.041 157 K CA -0.267 56.146 56.287 0.211 0.000 0.905 157 K CB 1.456 34.070 32.500 0.189 0.000 1.068 157 K HN 0.724 nan 8.250 nan 0.000 0.470 158 A N 4.425 127.326 122.820 0.135 0.000 2.520 158 A HA 0.569 4.941 4.320 0.086 0.000 0.298 158 A C -2.793 174.735 177.584 -0.093 0.000 1.051 158 A CA -1.570 50.483 52.037 0.027 0.000 0.690 158 A CB 1.428 20.448 19.000 0.033 0.000 1.281 158 A HN 0.428 nan 8.150 nan 0.000 0.402 159 P HA 0.437 nan 4.420 nan 0.000 0.282 159 P C -0.452 176.780 177.300 -0.113 0.000 1.249 159 P CA -0.195 62.815 63.100 -0.151 0.000 0.806 159 P CB 0.743 32.337 31.700 -0.177 0.000 0.984 160 I N 2.431 122.961 120.570 -0.066 0.000 2.618 160 I HA 0.043 4.264 4.170 0.086 0.000 0.284 160 I C 0.911 177.020 176.117 -0.013 0.000 1.146 160 I CA -0.030 61.263 61.300 -0.011 0.000 1.425 160 I CB -0.025 37.899 38.000 -0.126 0.000 1.383 160 I HN 0.129 nan 8.210 nan 0.000 0.562 161 L N 5.334 126.588 121.223 0.051 0.000 2.399 161 L HA 0.310 4.701 4.340 0.086 0.000 0.265 161 L C 0.675 177.571 176.870 0.043 0.000 1.089 161 L CA -0.641 54.216 54.840 0.029 0.000 0.802 161 L CB 1.362 43.445 42.059 0.040 0.000 1.180 161 L HN 0.684 nan 8.230 nan 0.000 0.454 162 S N -0.755 114.959 115.700 0.024 0.000 2.568 162 S HA -0.006 4.515 4.470 0.086 0.000 0.282 162 S C 0.487 175.117 174.600 0.050 0.000 1.338 162 S CA -0.661 57.554 58.200 0.025 0.000 1.045 162 S CB 0.823 64.032 63.200 0.015 0.000 0.873 162 S HN 0.579 nan 8.310 nan 0.000 0.516 163 D N 1.872 122.303 120.400 0.052 0.000 2.182 163 D HA -0.113 4.578 4.640 0.086 0.000 0.201 163 D C 2.280 178.617 176.300 0.062 0.000 0.986 163 D CA 1.831 55.873 54.000 0.070 0.000 0.847 163 D CB -0.611 40.226 40.800 0.061 0.000 0.942 163 D HN 0.762 nan 8.370 nan 0.000 0.467 164 S N 0.253 115.979 115.700 0.044 0.000 2.368 164 S HA -0.166 4.355 4.470 0.086 0.000 0.224 164 S C 2.120 176.743 174.600 0.039 0.000 1.029 164 S CA 1.568 59.791 58.200 0.038 0.000 0.988 164 S CB -0.553 62.662 63.200 0.026 0.000 0.838 164 S HN 0.294 nan 8.310 nan 0.000 0.462 165 S N 0.698 116.419 115.700 0.035 0.000 2.402 165 S HA -0.111 4.410 4.470 0.086 0.000 0.229 165 S C 2.121 176.746 174.600 0.042 0.000 1.021 165 S CA 0.769 58.986 58.200 0.028 0.000 0.974 165 S CB -1.338 61.873 63.200 0.018 0.000 0.800 165 S HN 0.680 nan 8.310 nan 0.000 0.484 166 c N 2.070 120.713 118.600 0.072 0.000 2.432 166 c HA 0.046 4.667 4.570 0.086 0.000 0.277 166 c C 2.729 176.908 174.090 0.149 0.000 1.249 166 c CA 1.316 57.715 56.329 0.118 0.000 1.725 166 c CB -1.227 41.357 42.510 0.124 0.000 2.028 166 c HN 0.672 nan 8.230 nan 0.000 0.477 167 K N 0.492 120.962 120.400 0.117 0.000 2.097 167 K HA -0.089 4.283 4.320 0.086 0.000 0.206 167 K C 2.251 178.907 176.600 0.095 0.000 1.049 167 K CA 1.762 58.122 56.287 0.121 0.000 0.933 167 K CB -0.194 32.360 32.500 0.091 0.000 0.717 167 K HN 0.435 nan 8.250 nan 0.000 0.442 168 S N 0.695 116.427 115.700 0.054 0.000 2.383 168 S HA -0.123 4.399 4.470 0.086 0.000 0.227 168 S C 2.055 176.643 174.600 -0.021 0.000 1.026 168 S CA 1.166 59.378 58.200 0.020 0.000 0.981 168 S CB -0.151 63.053 63.200 0.007 0.000 0.818 168 S HN 0.435 nan 8.310 nan 0.000 0.472 169 A N -0.051 122.734 122.820 -0.058 0.000 1.969 169 A HA 0.044 4.416 4.320 0.086 0.000 0.218 169 A C 0.412 177.762 177.584 -0.389 0.000 1.169 169 A CA 0.972 52.855 52.037 -0.256 0.000 0.635 169 A CB -0.271 18.528 19.000 -0.335 0.000 0.810 169 A HN 0.534 nan 8.150 nan 0.000 0.445 170 Y N -0.441 119.894 120.300 0.059 0.000 2.584 170 Y HA 0.331 4.933 4.550 0.086 0.000 0.358 170 Y C -2.707 173.259 175.900 0.110 0.000 1.028 170 Y CA -3.280 54.890 58.100 0.117 0.000 1.148 170 Y CB 0.397 38.971 38.460 0.191 0.000 1.126 170 Y HN 0.096 nan 8.280 nan 0.000 0.658 171 P HA 0.072 nan 4.420 nan 0.000 0.264 171 P C 1.062 178.438 177.300 0.128 0.000 1.183 171 P CA 1.453 64.625 63.100 0.121 0.000 0.763 171 P CB 0.805 32.548 31.700 0.072 0.000 0.807 172 G N 2.802 111.665 108.800 0.104 0.000 2.168 172 G HA2 -0.319 3.693 3.960 0.086 0.000 0.263 172 G HA3 -0.319 3.693 3.960 0.086 0.000 0.263 172 G C 0.656 175.604 174.900 0.081 0.000 0.977 172 G CA 0.436 45.582 45.100 0.076 0.000 0.659 172 G HN 0.584 nan 8.290 nan 0.000 0.533 173 Q N -1.068 118.818 119.800 0.144 0.000 2.245 173 Q HA 0.358 4.750 4.340 0.086 0.000 0.250 173 Q C 0.657 176.792 176.000 0.225 0.000 0.830 173 Q CA -0.153 55.741 55.803 0.151 0.000 0.950 173 Q CB 1.088 29.964 28.738 0.231 0.000 1.124 173 Q HN 0.490 nan 8.270 nan 0.000 0.502 174 I N 2.822 123.524 120.570 0.220 0.000 2.312 174 I HA 0.157 4.378 4.170 0.086 0.000 0.291 174 I C 0.784 176.983 176.117 0.137 0.000 1.031 174 I CA 0.100 61.520 61.300 0.200 0.000 1.293 174 I CB 0.521 38.623 38.000 0.171 0.000 1.403 174 I HN 0.088 nan 8.210 nan 0.000 0.484 175 T N 1.578 116.212 114.554 0.134 0.000 2.884 175 T HA 0.227 4.629 4.350 0.086 0.000 0.277 175 T C 1.264 176.021 174.700 0.096 0.000 0.976 175 T CA -0.214 61.943 62.100 0.095 0.000 0.956 175 T CB 1.212 70.129 68.868 0.082 0.000 1.113 175 T HN 0.574 nan 8.240 nan 0.000 0.554 176 S N 0.159 115.900 115.700 0.068 0.000 2.547 176 S HA -0.057 4.465 4.470 0.086 0.000 0.235 176 S C 0.993 175.636 174.600 0.073 0.000 0.980 176 S CA 0.194 58.429 58.200 0.059 0.000 0.941 176 S CB -0.653 62.562 63.200 0.024 0.000 0.763 176 S HN 0.706 nan 8.310 nan 0.000 0.532 177 N N 0.755 119.515 118.700 0.101 0.000 2.235 177 N HA 0.367 5.159 4.740 0.086 0.000 0.209 177 N C -0.437 175.206 175.510 0.222 0.000 1.122 177 N CA 0.238 53.382 53.050 0.157 0.000 0.845 177 N CB 0.301 38.901 38.487 0.189 0.000 1.004 177 N HN 0.518 nan 8.380 nan 0.000 0.499 178 M N 0.311 120.026 119.600 0.193 0.000 2.572 178 M HA 0.464 4.996 4.480 0.086 0.000 0.299 178 M C -1.225 175.210 176.300 0.226 0.000 1.205 178 M CA -1.022 54.370 55.300 0.153 0.000 0.876 178 M CB 2.557 35.225 32.600 0.113 0.000 1.728 178 M HN -0.039 nan 8.290 nan 0.000 0.458 179 F N -0.860 119.132 119.950 0.070 0.000 2.626 179 F HA 0.847 5.423 4.527 0.082 0.000 0.311 179 F C -1.476 174.368 175.800 0.073 0.000 1.088 179 F CA -1.207 56.830 58.000 0.062 0.000 0.949 179 F CB 0.871 39.910 39.000 0.065 0.000 1.322 179 F HN 0.478 nan 8.300 nan 0.000 0.461 180 c N 2.299 121.045 118.600 0.242 0.000 2.366 180 c HA 0.958 5.580 4.570 0.086 0.000 0.345 180 c C 0.223 174.511 174.090 0.330 0.000 1.209 180 c CA 0.016 56.437 56.329 0.153 0.000 2.050 180 c CB 0.370 42.945 42.510 0.109 0.000 2.359 180 c HN 1.069 nan 8.230 nan 0.000 0.527 181 A N 2.046 125.056 122.820 0.316 0.000 2.539 181 A HA 0.992 5.364 4.320 0.086 0.000 0.296 181 A C -0.039 177.618 177.584 0.121 0.000 1.073 181 A CA 0.383 52.534 52.037 0.189 0.000 0.700 181 A CB 1.311 20.362 19.000 0.086 0.000 1.296 181 A HN 2.085 nan 8.150 nan 0.000 0.405 182 G N -0.456 108.291 108.800 -0.089 0.000 2.217 182 G HA2 0.306 4.318 3.960 0.086 0.000 0.173 182 G HA3 0.306 4.318 3.960 0.086 0.000 0.173 182 G C -1.612 172.996 174.900 -0.487 0.000 1.324 182 G CA -0.208 44.800 45.100 -0.153 0.000 1.225 182 G HN 1.327 nan 8.290 nan 0.000 0.494 183 Y N 0.469 120.805 120.300 0.059 0.000 2.332 183 Y HA 0.541 5.141 4.550 0.084 0.000 0.325 183 Y C 1.281 177.198 175.900 0.028 0.000 1.054 183 Y CA -0.784 57.339 58.100 0.039 0.000 1.119 183 Y CB 1.731 40.212 38.460 0.034 0.000 1.168 183 Y HN 0.430 nan 8.280 nan 0.000 0.439 184 L N 2.056 123.351 121.223 0.121 0.000 2.265 184 L HA -0.158 4.234 4.340 0.086 0.000 0.215 184 L C 2.274 179.186 176.870 0.070 0.000 1.117 184 L CA 1.246 56.126 54.840 0.067 0.000 0.782 184 L CB -0.048 42.029 42.059 0.031 0.000 0.914 184 L HN 0.723 nan 8.230 nan 0.000 0.441 185 E N 1.111 121.373 120.200 0.103 0.000 2.338 185 E HA 0.007 4.409 4.350 0.086 0.000 0.197 185 E C 1.021 177.654 176.600 0.056 0.000 1.007 185 E CA 0.849 57.289 56.400 0.068 0.000 0.849 185 E CB -0.117 29.620 29.700 0.062 0.000 0.774 185 E HN 0.352 nan 8.360 nan 0.000 0.506 186 G N -0.340 108.511 108.800 0.084 0.000 2.757 186 G HA2 0.024 4.036 3.960 0.086 0.000 0.638 186 G HA3 0.024 4.036 3.960 0.086 0.000 0.638 186 G C 0.710 175.632 174.900 0.036 0.000 1.344 186 G CA 0.530 45.668 45.100 0.063 0.000 0.855 186 G HN 1.011 nan 8.290 nan 0.000 0.537 187 G N -1.454 107.360 108.800 0.024 0.000 2.258 187 G HA2 -0.157 3.854 3.960 0.086 0.000 0.233 187 G HA3 -0.157 3.854 3.960 0.086 0.000 0.233 187 G C 0.269 175.162 174.900 -0.013 0.000 1.006 187 G CA 1.456 46.551 45.100 -0.008 0.000 0.620 187 G HN 1.379 nan 8.290 nan 0.000 0.511 188 K N 0.621 121.032 120.400 0.020 0.000 2.578 188 K HA 0.587 4.958 4.320 0.086 0.000 0.250 188 K C -1.765 174.938 176.600 0.171 0.000 0.955 188 K CA -0.718 55.599 56.287 0.051 0.000 0.825 188 K CB 2.227 34.675 32.500 -0.086 0.000 1.151 188 K HN 0.168 nan 8.250 nan 0.000 0.432 189 D N 0.503 120.982 120.400 0.132 0.000 2.694 189 D HA 0.122 4.814 4.640 0.086 0.000 0.260 189 D C -0.767 175.603 176.300 0.116 0.000 1.250 189 D CA -0.255 53.832 54.000 0.146 0.000 0.763 189 D CB 1.723 42.589 40.800 0.110 0.000 1.311 189 D HN 0.413 nan 8.370 nan 0.000 0.420 190 S N -0.221 115.567 115.700 0.146 0.000 2.634 190 S HA 0.726 5.247 4.470 0.086 0.000 0.261 190 S C 0.187 174.834 174.600 0.079 0.000 1.271 190 S CA -0.400 57.872 58.200 0.120 0.000 0.985 190 S CB 1.362 64.675 63.200 0.188 0.000 0.968 190 S HN 0.700 nan 8.310 nan 0.000 0.568 191 c N -0.483 118.168 118.600 0.084 0.000 3.293 191 c HA 0.479 5.100 4.570 0.086 0.000 0.362 191 c C -0.789 173.378 174.090 0.129 0.000 1.539 191 c CA -0.568 55.808 56.329 0.077 0.000 1.201 191 c CB 0.996 43.528 42.510 0.037 0.000 1.770 191 c HN 1.112 nan 8.230 nan 0.000 0.440 192 Q N 0.655 120.542 119.800 0.144 0.000 2.304 192 Q HA 0.351 4.742 4.340 0.086 0.000 0.315 192 Q C 1.153 177.353 176.000 0.332 0.000 1.075 192 Q CA 2.027 57.964 55.803 0.224 0.000 0.988 192 Q CB 0.143 29.021 28.738 0.234 0.000 1.146 192 Q HN 1.802 nan 8.270 nan 0.000 0.383 193 G N 3.744 112.753 108.800 0.349 0.000 2.241 193 G HA2 -0.240 3.772 3.960 0.086 0.000 0.244 193 G HA3 -0.240 3.772 3.960 0.086 0.000 0.244 193 G C 0.399 175.553 174.900 0.424 0.000 0.998 193 G CA 0.273 45.634 45.100 0.434 0.000 0.621 193 G HN 0.762 nan 8.290 nan 0.000 0.519 194 D N 1.096 121.676 120.400 0.301 0.000 2.348 194 D HA 0.183 4.874 4.640 0.086 0.000 0.211 194 D C 1.371 177.799 176.300 0.212 0.000 0.998 194 D CA 0.733 54.878 54.000 0.241 0.000 0.873 194 D CB 0.038 40.940 40.800 0.170 0.000 0.925 194 D HN 0.370 nan 8.370 nan 0.000 0.524 195 S N -0.357 115.476 115.700 0.222 0.000 2.642 195 S HA 0.226 4.747 4.470 0.086 0.000 0.308 195 S C 1.574 176.217 174.600 0.073 0.000 1.255 195 S CA 0.930 59.254 58.200 0.206 0.000 1.057 195 S CB 0.680 64.079 63.200 0.333 0.000 0.785 195 S HN 0.498 nan 8.310 nan 0.000 0.500 196 G N 2.257 111.081 108.800 0.041 0.000 2.225 196 G HA2 -0.192 3.820 3.960 0.086 0.000 0.254 196 G HA3 -0.192 3.820 3.960 0.086 0.000 0.254 196 G C 0.426 175.367 174.900 0.069 0.000 0.988 196 G CA 0.018 45.114 45.100 -0.006 0.000 0.625 196 G HN 1.129 nan 8.290 nan 0.000 0.527 197 G N 0.565 109.434 108.800 0.116 0.000 2.621 197 G HA2 0.638 4.650 3.960 0.086 0.000 0.271 197 G HA3 0.638 4.650 3.960 0.086 0.000 0.271 197 G C -2.066 172.921 174.900 0.144 0.000 1.236 197 G CA -0.376 44.805 45.100 0.136 0.000 0.958 197 G HN 0.326 nan 8.290 nan 0.000 0.512 198 P HA 0.337 nan 4.420 nan 0.000 0.282 198 P C -0.824 176.535 177.300 0.098 0.000 1.249 198 P CA -0.416 62.776 63.100 0.154 0.000 0.806 198 P CB 1.872 33.744 31.700 0.287 0.000 0.984 199 V N 3.566 123.512 119.914 0.054 0.000 2.349 199 V HA 0.235 4.406 4.120 0.086 0.000 0.284 199 V C 0.157 176.255 176.094 0.008 0.000 1.014 199 V CA -0.643 61.647 62.300 -0.017 0.000 0.826 199 V CB 1.775 33.530 31.823 -0.114 0.000 1.009 199 V HN 0.266 nan 8.190 nan 0.000 0.431 200 V N 4.206 124.121 119.914 0.001 0.000 2.417 200 V HA 0.492 4.664 4.120 0.086 0.000 0.291 200 V C -0.306 175.773 176.094 -0.025 0.000 1.024 200 V CA -0.308 61.967 62.300 -0.042 0.000 0.861 200 V CB 1.741 33.512 31.823 -0.088 0.000 0.985 200 V HN 0.986 nan 8.190 nan 0.000 0.436 201 c N 2.705 121.277 118.600 -0.047 0.000 2.397 201 c HA 0.508 5.130 4.570 0.086 0.000 0.325 201 c C 0.853 174.916 174.090 -0.046 0.000 1.201 201 c CA -0.885 55.416 56.329 -0.046 0.000 1.377 201 c CB 0.491 42.955 42.510 -0.076 0.000 2.038 201 c HN 1.009 nan 8.230 nan 0.000 0.457 202 S N 1.355 117.038 115.700 -0.029 0.000 3.549 202 S HA -0.113 4.409 4.470 0.086 0.000 0.366 202 S C 1.226 175.809 174.600 -0.028 0.000 1.012 202 S CA 1.579 59.764 58.200 -0.024 0.000 1.141 202 S CB -1.517 61.665 63.200 -0.031 0.000 0.910 202 S HN 2.477 nan 8.310 nan 0.000 0.471 203 G N -0.657 108.125 108.800 -0.030 0.000 2.148 203 G HA2 -0.302 3.710 3.960 0.086 0.000 0.254 203 G HA3 -0.302 3.710 3.960 0.086 0.000 0.254 203 G C -0.224 174.629 174.900 -0.078 0.000 0.981 203 G CA 0.631 45.706 45.100 -0.042 0.000 0.670 203 G HN 0.581 nan 8.290 nan 0.000 0.528 204 K N -0.477 119.873 120.400 -0.084 0.000 2.316 204 K HA 0.585 4.956 4.320 0.086 0.000 0.251 204 K C -0.417 176.121 176.600 -0.103 0.000 0.934 204 K CA -1.372 54.862 56.287 -0.089 0.000 0.802 204 K CB 2.228 34.694 32.500 -0.058 0.000 1.171 204 K HN 0.233 nan 8.250 nan 0.000 0.426 205 L N 3.708 124.867 121.223 -0.106 0.000 2.454 205 L HA 0.040 4.431 4.340 0.086 0.000 0.284 205 L C 0.931 177.808 176.870 0.011 0.000 1.139 205 L CA 0.766 55.563 54.840 -0.071 0.000 0.911 205 L CB 0.138 42.157 42.059 -0.066 0.000 1.262 205 L HN 0.428 nan 8.230 nan 0.000 0.453 206 Q N 3.486 123.305 119.800 0.031 0.000 2.391 206 Q HA 0.370 4.762 4.340 0.086 0.000 0.211 206 Q C 0.583 176.752 176.000 0.282 0.000 0.908 206 Q CA 0.629 56.474 55.803 0.070 0.000 0.920 206 Q CB 1.067 29.764 28.738 -0.069 0.000 1.056 206 Q HN 0.765 nan 8.270 nan 0.000 0.523 207 G N 0.161 109.138 108.800 0.295 0.000 2.672 207 G HA2 0.682 4.693 3.960 0.086 0.000 0.292 207 G HA3 0.682 4.693 3.960 0.086 0.000 0.292 207 G C -1.333 173.684 174.900 0.195 0.000 1.375 207 G CA -0.552 44.763 45.100 0.358 0.000 0.890 207 G HN 0.016 nan 8.290 nan 0.000 0.476 208 I N 0.550 121.238 120.570 0.197 0.000 2.498 208 I HA 0.255 4.476 4.170 0.086 0.000 0.290 208 I C -0.039 176.232 176.117 0.255 0.000 1.032 208 I CA -1.098 60.309 61.300 0.179 0.000 1.073 208 I CB 2.490 40.559 38.000 0.114 0.000 1.251 208 I HN 0.154 nan 8.210 nan 0.000 0.426 209 V N 5.006 125.086 119.914 0.277 0.000 2.475 209 V HA -0.027 4.144 4.120 0.086 0.000 0.292 209 V C 0.817 176.991 176.094 0.133 0.000 1.003 209 V CA 0.789 63.232 62.300 0.238 0.000 1.120 209 V CB 0.624 32.586 31.823 0.232 0.000 0.937 209 V HN 0.975 nan 8.190 nan 0.000 0.476 210 S N 5.157 120.833 115.700 -0.040 0.000 3.142 210 S HA 0.355 4.876 4.470 0.086 0.000 0.223 210 S C 0.006 174.696 174.600 0.150 0.000 0.939 210 S CA 0.046 58.338 58.200 0.154 0.000 0.826 210 S CB 0.541 63.812 63.200 0.118 0.000 0.823 210 S HN 0.880 nan 8.310 nan 0.000 0.612 211 W N -0.129 121.000 121.300 -0.285 0.000 2.923 211 W HA 0.628 5.339 4.660 0.084 0.000 0.373 211 W C -0.575 175.755 176.519 -0.315 0.000 1.205 211 W CA -0.478 56.700 57.345 -0.279 0.000 1.180 211 W CB 0.334 29.629 29.460 -0.275 0.000 1.477 211 W HN 0.608 nan 8.180 nan 0.000 0.581 212 G N 0.014 108.856 108.800 0.069 0.000 2.368 212 G HA2 0.378 4.390 3.960 0.086 0.000 0.293 212 G HA3 0.378 4.390 3.960 0.086 0.000 0.293 212 G C -2.017 173.025 174.900 0.237 0.000 1.467 212 G CA -0.537 44.526 45.100 -0.061 0.000 0.804 212 G HN 0.658 nan 8.290 nan 0.000 0.535 213 S N 0.346 116.253 115.700 0.344 0.000 2.399 213 S HA 0.582 5.104 4.470 0.086 0.000 0.301 213 S C 1.154 175.854 174.600 0.167 0.000 1.093 213 S CA 1.457 59.831 58.200 0.290 0.000 1.077 213 S CB -0.381 63.032 63.200 0.355 0.000 0.980 213 S HN 2.524 nan 8.310 nan 0.000 0.494 214 G N 3.892 112.765 108.800 0.122 0.000 2.601 214 G HA2 -0.228 3.783 3.960 0.086 0.000 0.261 214 G HA3 -0.228 3.783 3.960 0.086 0.000 0.261 214 G C -0.325 174.620 174.900 0.076 0.000 1.289 214 G CA -0.077 45.073 45.100 0.083 0.000 0.920 214 G HN 1.163 nan 8.290 nan 0.000 0.571 215 c N -0.667 117.967 118.600 0.057 0.000 2.609 215 c HA 0.849 5.470 4.570 0.086 0.000 0.313 215 c C 1.156 175.274 174.090 0.046 0.000 1.175 215 c CA 0.766 57.124 56.329 0.050 0.000 1.434 215 c CB 0.575 43.107 42.510 0.037 0.000 2.005 215 c HN 2.708 nan 8.230 nan 0.000 0.471 216 A N 1.842 124.696 122.820 0.057 0.000 2.847 216 A HA -0.176 4.196 4.320 0.086 0.000 0.263 216 A C 0.283 177.894 177.584 0.046 0.000 1.391 216 A CA 0.993 53.064 52.037 0.058 0.000 0.866 216 A CB -1.574 17.450 19.000 0.041 0.000 1.057 216 A HN 0.857 nan 8.150 nan 0.000 0.673 217 Q N 0.049 119.876 119.800 0.046 0.000 2.299 217 Q HA 0.306 4.697 4.340 0.086 0.000 0.246 217 Q C 0.423 176.438 176.000 0.025 0.000 0.935 217 Q CA -0.193 55.630 55.803 0.032 0.000 0.887 217 Q CB 0.778 29.536 28.738 0.033 0.000 1.223 217 Q HN 0.608 nan 8.270 nan 0.000 0.439 218 K N 1.715 122.124 120.400 0.014 0.000 2.484 218 K HA -0.113 4.258 4.320 0.086 0.000 0.280 218 K C -0.310 176.279 176.600 -0.019 0.000 1.013 218 K CA 0.619 56.910 56.287 0.007 0.000 1.029 218 K CB -0.001 32.502 32.500 0.004 0.000 0.902 218 K HN 0.675 nan 8.250 nan 0.000 0.481 219 N N 1.794 120.478 118.700 -0.026 0.000 2.828 219 N HA -0.157 4.635 4.740 0.086 0.000 0.248 219 N C -1.224 174.184 175.510 -0.169 0.000 1.044 219 N CA 0.822 53.826 53.050 -0.077 0.000 0.851 219 N CB -0.309 38.131 38.487 -0.078 0.000 1.136 219 N HN 0.508 nan 8.380 nan 0.000 0.572 220 K N 0.118 120.451 120.400 -0.111 0.000 2.762 220 K HA 0.294 4.666 4.320 0.086 0.000 0.180 220 K C -2.548 174.083 176.600 0.053 0.000 1.067 220 K CA -1.254 54.950 56.287 -0.138 0.000 0.973 220 K CB 1.394 33.870 32.500 -0.040 0.000 1.290 220 K HN 0.151 nan 8.250 nan 0.000 0.604 221 P HA 0.079 nan 4.420 nan 0.000 0.274 221 P C 0.421 177.760 177.300 0.065 0.000 1.256 221 P CA -0.228 62.933 63.100 0.101 0.000 0.795 221 P CB 0.778 32.531 31.700 0.087 0.000 1.038 222 G N -0.335 108.464 108.800 -0.002 0.000 2.441 222 G HA2 0.385 4.396 3.960 0.086 0.000 0.243 222 G HA3 0.385 4.396 3.960 0.086 0.000 0.243 222 G C -0.489 174.016 174.900 -0.658 0.000 1.281 222 G CA -0.312 44.595 45.100 -0.322 0.000 0.854 222 G HN 0.328 nan 8.290 nan 0.000 0.560 223 V N 2.207 121.415 119.914 -1.176 0.000 2.459 223 V HA 0.479 4.650 4.120 0.086 0.000 0.295 223 V C -0.922 174.367 176.094 -1.343 0.000 1.029 223 V CA -0.655 60.889 62.300 -1.261 0.000 0.874 223 V CB 1.031 31.688 31.823 -1.944 0.000 0.985 223 V HN 0.634 nan 8.190 nan 0.000 0.438 224 Y N 0.671 120.544 120.300 -0.712 0.000 2.462 224 Y HA 0.480 5.081 4.550 0.084 0.000 0.346 224 Y C 0.753 176.370 175.900 -0.472 0.000 0.976 224 Y CA -0.859 56.837 58.100 -0.672 0.000 1.044 224 Y CB 1.931 39.710 38.460 -1.135 0.000 1.230 224 Y HN 0.554 nan 8.280 nan 0.000 0.455 225 T N 2.646 117.185 114.554 -0.023 0.000 2.888 225 T HA 0.055 4.457 4.350 0.086 0.000 0.301 225 T C 0.061 174.927 174.700 0.276 0.000 1.001 225 T CA -0.429 61.740 62.100 0.115 0.000 1.147 225 T CB 0.163 69.080 68.868 0.082 0.000 0.931 225 T HN 0.391 nan 8.240 nan 0.000 0.541 226 K N 3.814 124.462 120.400 0.414 0.000 2.183 226 K HA 0.221 4.592 4.320 0.086 0.000 0.272 226 K C 1.000 177.864 176.600 0.440 0.000 1.113 226 K CA -0.323 56.272 56.287 0.514 0.000 0.949 226 K CB -0.139 32.602 32.500 0.401 0.000 1.365 226 K HN 0.387 nan 8.250 nan 0.000 0.420 227 V N 3.274 123.428 119.914 0.400 0.000 2.490 227 V HA -0.339 3.833 4.120 0.086 0.000 0.250 227 V C 2.290 178.555 176.094 0.285 0.000 1.061 227 V CA 1.841 64.365 62.300 0.372 0.000 1.064 227 V CB -0.929 31.039 31.823 0.243 0.000 0.670 227 V HN 1.000 nan 8.190 nan 0.000 0.461 228 c N 0.408 119.103 118.600 0.157 0.000 2.419 228 c HA -0.097 4.525 4.570 0.086 0.000 0.281 228 c C 2.349 176.450 174.090 0.019 0.000 1.336 228 c CA 0.611 56.981 56.329 0.068 0.000 1.770 228 c CB -1.666 40.851 42.510 0.012 0.000 1.929 228 c HN 0.566 nan 8.230 nan 0.000 0.509 229 N N 0.469 119.133 118.700 -0.060 0.000 2.453 229 N HA -0.032 4.760 4.740 0.086 0.000 0.183 229 N C 0.839 176.098 175.510 -0.418 0.000 1.041 229 N CA 1.237 54.096 53.050 -0.318 0.000 0.900 229 N CB -0.443 37.692 38.487 -0.588 0.000 0.961 229 N HN 0.777 nan 8.380 nan 0.000 0.443 230 Y N -1.276 119.109 120.300 0.140 0.000 2.481 230 Y HA 0.272 4.874 4.550 0.087 0.000 0.247 230 Y C 1.806 177.865 175.900 0.266 0.000 1.151 230 Y CA -0.293 57.960 58.100 0.254 0.000 1.238 230 Y CB 0.200 38.841 38.460 0.301 0.000 1.179 230 Y HN -0.203 nan 8.280 nan 0.000 0.524 231 V N -0.763 119.293 119.914 0.237 0.000 2.343 231 V HA -0.300 3.871 4.120 0.086 0.000 0.247 231 V C 2.466 178.626 176.094 0.110 0.000 1.051 231 V CA 2.316 64.703 62.300 0.145 0.000 1.036 231 V CB -0.623 31.246 31.823 0.076 0.000 0.654 231 V HN 0.465 nan 8.190 nan 0.000 0.451 232 S N -1.222 114.549 115.700 0.119 0.000 2.359 232 S HA -0.298 4.224 4.470 0.086 0.000 0.224 232 S C 1.685 176.364 174.600 0.133 0.000 1.035 232 S CA 2.262 60.520 58.200 0.097 0.000 1.018 232 S CB -0.502 62.753 63.200 0.092 0.000 0.876 232 S HN 0.748 nan 8.310 nan 0.000 0.448 233 W N 1.736 123.072 121.300 0.059 0.000 2.358 233 W HA -0.025 4.686 4.660 0.085 0.000 0.303 233 W C 1.749 178.268 176.519 -0.000 0.000 1.208 233 W CA 1.387 58.766 57.345 0.057 0.000 1.274 233 W CB -0.557 29.006 29.460 0.172 0.000 1.138 233 W HN 0.318 nan 8.180 nan 0.000 0.515 234 I N 0.974 121.482 120.570 -0.104 0.000 2.163 234 I HA -0.363 3.858 4.170 0.086 0.000 0.243 234 I C 2.469 178.317 176.117 -0.448 0.000 1.085 234 I CA 1.871 62.912 61.300 -0.432 0.000 1.347 234 I CB -0.641 37.278 38.000 -0.134 0.000 1.044 234 I HN -0.056 nan 8.210 nan 0.000 0.408 235 K N 0.467 120.722 120.400 -0.241 0.000 2.057 235 K HA -0.253 4.119 4.320 0.086 0.000 0.207 235 K C 2.139 178.588 176.600 -0.253 0.000 1.049 235 K CA 1.890 58.044 56.287 -0.221 0.000 0.931 235 K CB -0.201 32.231 32.500 -0.112 0.000 0.714 235 K HN 0.426 nan 8.250 nan 0.000 0.440 236 Q N 0.270 119.939 119.800 -0.219 0.000 2.172 236 Q HA -0.057 4.335 4.340 0.086 0.000 0.200 236 Q C 1.720 177.553 176.000 -0.279 0.000 0.964 236 Q CA 1.869 57.559 55.803 -0.187 0.000 0.855 236 Q CB -0.608 28.073 28.738 -0.094 0.000 0.918 236 Q HN -0.009 nan 8.270 nan 0.000 0.444 237 T N 1.259 115.526 114.554 -0.478 0.000 2.708 237 T HA -0.040 4.361 4.350 0.086 0.000 0.266 237 T C 1.777 176.130 174.700 -0.578 0.000 1.037 237 T CA 1.490 63.247 62.100 -0.572 0.000 1.146 237 T CB -0.293 67.993 68.868 -0.970 0.000 0.865 237 T HN 0.262 nan 8.240 nan 0.000 0.435 238 I N 1.426 121.528 120.570 -0.779 0.000 2.208 238 I HA -0.211 4.010 4.170 0.086 0.000 0.245 238 I C 2.850 178.771 176.117 -0.326 0.000 1.097 238 I CA 1.131 61.926 61.300 -0.840 0.000 1.363 238 I CB -0.445 37.010 38.000 -0.908 0.000 1.051 238 I HN 0.195 nan 8.210 nan 0.000 0.413 239 A N -0.690 121.982 122.820 -0.247 0.000 2.070 239 A HA -0.133 4.238 4.320 0.086 0.000 0.220 239 A C 2.187 179.733 177.584 -0.063 0.000 1.159 239 A CA 1.889 53.854 52.037 -0.119 0.000 0.656 239 A CB -0.297 18.640 19.000 -0.106 0.000 0.800 239 A HN 0.395 nan 8.150 nan 0.000 0.453 240 S N -0.498 115.159 115.700 -0.072 0.000 2.650 240 S HA 0.234 4.756 4.470 0.086 0.000 0.240 240 S C 0.154 174.773 174.600 0.031 0.000 1.007 240 S CA -0.623 57.565 58.200 -0.019 0.000 0.984 240 S CB -0.007 63.176 63.200 -0.029 0.000 0.910 240 S HN 0.576 nan 8.310 nan 0.000 0.509 241 N N 0.000 118.751 118.700 0.085 0.000 1.763 241 N HA 0.000 4.791 4.740 0.086 0.000 0.220 241 N CA 0.000 53.182 53.050 0.220 0.000 0.885 241 N CB 0.000 38.673 38.487 0.310 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667